2025-03-01_00000344|ligand|9MHY

Human TLR8 ectodomain with small molecule agonist 1; X-ray diffraction 1.66Å

Protein #1 807 residues (93% resolved)

Raw Sequence ...

EENFSRSYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNESFQGLQNLTKINLNHNPNVQHQNGNPGIQSNGLNITDGAFLNLKNLRELLLEDNQLPQIPSGLPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNIEDGVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGLINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLSSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEILDLSFNYIKGSYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQLPNLSTINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPLVKDTRQSYANSSSFQRHIRKRRSTDFEFDPHSNFYHFTRPLIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSNAQVLSGTEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHYFRIAGVTHHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVFSGNRLDILWNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLTELHINDNMLKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTLLLSHNRISHLPSGFLSEVSSLKHLDLSSNLLKTINKSALETKTTTKLSMLELHGNPFECTCDIGDFRRWMDEHLNVKIPRLVDVICASPGDQRGKSIVSLELTTCVSDVTEFLVPR

Canonical Sequence ...

Non polymer #2 A1BLN

InChI=1S/C24H35N7O4/c1-3-4-17(7-8-32)28-23-22-18(29-24(25)30-23)11-27-31(22)12-16-9-15(5-6-21(16)34-2)10-26-19-13-35-14-20(19)33/h5-6,9,11,17,19-20,26,32-33H,3-4,7-8,10,12-14H2,1-2H3,(H3,25,28,29,30)/t17-,19+,20+/m0/s1

InChI=1S/C24H35N7O4/c1-3-4-17(7-8-32)28-23-22-18(29-24(25)30-23)11-27-31(22)12-16-9-15(5-6-21(16)34-2)10-26-19-13-35-14-20(19)33/h5-6,9,11,17,19-20,26,32-33H,3-4,7-8,10,12-14H2,1-2H3,(H3,25,28,29,30)/t17-,19+,20+/m0/s1

SMILES: CCC[C@@H](CCO)Nc1c2c(cnn2Cc3cc(ccc3OC)CN[C@@H]4COC[C@H]4O)nc(n1)N

CCC[C@@H](CCO)Nc1c2c(cnn2Cc3cc(ccc3OC)CN[C@@H]4COC[C@H]4O)nc(n1)N

Non polymer #3 NAG

InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1

SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

Biounit #1 hetero-2-2-4-mer

Reference